methyl 4-(cyclohexylmethylamino)-2-ethylbut-2-enoate

C14H25NO2 — CID 103237838

IUPACmethyl 4-(cyclohexylmethylamino)-2-ethylbut-2-enoate
SMILESCCC(=CCNCC1CCCCC1)C(=O)OC
InChIInChI=1S/C14H25NO2/c1-3-13(14(16)17-2)9-10-15-11-12-7-5-4-6-8-12/h9,12,15H,3-8,10-11H2,1-2H3
InChIKeyJTZADSIQUQTWIN-UHFFFAOYSA-N
MW239.36 g/mol
LogP2.67
Rot. Bonds6

About methyl 4-(cyclohexylmethylamino)-2-ethylbut-2-enoate

methyl 4-(cyclohexylmethylamino)-2-ethylbut-2-enoate (PubChem CID 103237838) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is methyl 4-(cyclohexylmethylamino)-2-ethylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-(cyclohexylmethylamino)-2-ethylbut-2-enoate
PubChem CID103237838
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Namemethyl 4-(cyclohexylmethylamino)-2-ethylbut-2-enoate
SMILESCCC(=CCNCC1CCCCC1)C(=O)OC
InChIInChI=1S/C14H25NO2/c1-3-13(14(16)17-2)9-10-15-11-12-7-5-4-6-8-12/h9,12,15H,3-8,10-11H2,1-2H3
InChIKeyJTZADSIQUQTWIN-UHFFFAOYSA-N
XLogP2.67
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(cyclohexylmethylamino)-2-ethylbut-2-enoate?
The IUPAC name of methyl 4-(cyclohexylmethylamino)-2-ethylbut-2-enoate (CID 103237838) is methyl 4-(cyclohexylmethylamino)-2-ethylbut-2-enoate.
What is the SMILES notation for methyl 4-(cyclohexylmethylamino)-2-ethylbut-2-enoate?
The canonical SMILES for methyl 4-(cyclohexylmethylamino)-2-ethylbut-2-enoate is CCC(=CCNCC1CCCCC1)C(=O)OC.
What is the InChIKey of methyl 4-(cyclohexylmethylamino)-2-ethylbut-2-enoate?
The InChIKey is JTZADSIQUQTWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2/c1-3-13(14(16)17-2)9-10-15-11-12-7-5-4-6-8-12/h9,12,15H,3-8,10-11H2,1-2H3.
What are the key properties of methyl 4-(cyclohexylmethylamino)-2-ethylbut-2-enoate?
methyl 4-(cyclohexylmethylamino)-2-ethylbut-2-enoate has a molecular weight of 239.36 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(cyclohexylmethylamino)-2-ethylbut-2-enoate is sourced from PubChem (CID 103237838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).